Showing cs.LGShow all
2 papers · 1 filter
cs.LG2025
Scaffold-Aware Generative Augmentation and Reranking for Enhanced Virtual Screening
Xin Wang, Yu Wang, Yunchao Liu +2
Ligand-based virtual screening (VS) is an essential step in drug discovery that evaluates large chemical libraries to identify compounds that potentially bind to a therapeutic targ…
cs.LG2024
WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking
Yunchao Liu, Ha Dong, Xin Wang +8
While deep learning has revolutionized computer-aided drug discovery, the AI community has predominantly focused on model innovation and placed less emphasis on establishing best b…